Electron transport signature of H${}_2$ dissociation on atomic gold wires

Abstract

Non-equilibrium Green's functions calculations based on density functional theory show a direct link between the initial stages of H${}_2$ dissociation on a gold atomic wire and the electronic current supported by the gold wire. The simulations reveal that for biases below the stability threshold of the wire, the minimum-energy path for H${}_2$ dissociation is not affected. However, the electronic current presents a dramatic drop when the molecule initiates its dissociation. This current drop is traced back to quantum interference between electron paths when the molecule starts interacting with the gold wire.

References in corpus (4)

• Observation of Quantum Interference in Molecular Charge Transport
• Graphical prediction of quantum interference-induced transmission nodes in functionalized organic molecules
• Controlling the transmission line shape of molecular t-stubs and potential thermoelectric applications
• Inelastic fingerprints of hydrogen contamination in atomic gold wire systems